A1H5B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C2 | sing | 1.37Å | 1.38Å | |
| C2 | C3 | sing | 1.48Å | 1.48Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | F1 | sing | 1.40Å | 1.33Å | |
| C7 | F2 | sing | 1.40Å | 1.33Å | |
| C7 | F3 | sing | 1.40Å | 1.33Å | |
| C6 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N2 | doub | 1.31Å | 1.30Å | |
| N2 | C10 | sing | 1.35Å | 1.37Å | |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | N3 | sing | 1.48Å | 1.44Å | |
| N3 | O2 | doub | 1.22Å | 1.21Å | |
| N3 | O3 | sing | 1.22Å | 1.22Å | |
| C11 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C15 | sing | 1.47Å | 1.45Å | |
| C3 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C15 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 121.0° | 121.3° |
| O1 | C1 | C15 | 123.8° | 121.2° |
| C1 | N1 | C2 | 123.5° | 120.4° |
| N1 | C1 | C15 | 115.2° | 117.5° |
| C1 | N1 | H1 | 118.2° | 119.8° |
| N1 | C2 | C3 | 120.1° | 118.5° |
| N1 | C2 | N2 | 122.3° | 123.1° |
| C2 | N1 | H1 | 118.3° | 119.8° |
| C2 | C3 | C4 | 121.1° | 120.1° |
| C3 | C2 | N2 | 117.5° | 118.4° |
| C2 | C3 | C9 | 120.6° | 120.2° |
| C3 | C4 | C5 | 120.8° | 119.8° |
| C4 | C3 | C9 | 118.2° | 119.7° |
| C3 | C4 | H2 | 119.6° | 120.2° |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C5 | C4 | H2 | 119.6° | 120.0° |
| C4 | C5 | H3 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.5° | 119.9° |
| C5 | C6 | C8 | 120.0° | 120.3° |
| C6 | C5 | H3 | 120.0° | 119.9° |
| C6 | C7 | F1 | 113.8° | 109.5° |
| C6 | C7 | F2 | 112.1° | 109.5° |
| C6 | C7 | F3 | 112.3° | 109.5° |
| C7 | C6 | C8 | 120.5° | 119.9° |
| F1 | C7 | F2 | 105.2° | 109.5° |
| F1 | C7 | F3 | 105.8° | 109.5° |
| F2 | C7 | F3 | 106.9° | 109.4° |
| C6 | C8 | C9 | 120.0° | 120.2° |
| C6 | C8 | H4 | 120.0° | 119.9° |
| C8 | C9 | C3 | 120.8° | 119.9° |
| C9 | C8 | H4 | 120.0° | 119.9° |
| C8 | C9 | H5 | 119.6° | 120.1° |
| C2 | N2 | C10 | 118.7° | 121.7° |
| N2 | C10 | C11 | 119.7° | 121.5° |
| N2 | C10 | C15 | 122.3° | 119.2° |
| C10 | C11 | N3 | 118.7° | 120.1° |
| C10 | C11 | C12 | 121.7° | 119.8° |
| C11 | C10 | C15 | 118.0° | 119.3° |
| C11 | N3 | O2 | 117.6° | 120.0° |
| C11 | N3 | O3 | 118.4° | 120.0° |
| N3 | C11 | C12 | 119.6° | 120.1° |
| O2 | N3 | O3 | 123.9° | 120.0° |
| C11 | C12 | C13 | 118.6° | 121.0° |
| C11 | C12 | H6 | 120.7° | 119.5° |
| C12 | C13 | C14 | 121.6° | 120.6° |
| C13 | C12 | H6 | 120.7° | 119.6° |
| C12 | C13 | H7 | 119.2° | 119.7° |
| C13 | C14 | C15 | 120.3° | 119.4° |
| C13 | C14 | H8 | 119.8° | 120.2° |
| C14 | C13 | H7 | 119.2° | 119.8° |
| C14 | C15 | C1 | 122.4° | 121.9° |
| C14 | C15 | C10 | 119.7° | 119.9° |
| C15 | C14 | H8 | 119.9° | 120.3° |
| C1 | C15 | C10 | 117.9° | 118.2° |
| C3 | C9 | H5 | 119.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C15 | 179.8° | 179.9° |
| O1 | C1 | N1 | C2 | 176.6° | 179.6° |
| O1 | C1 | C15 | C14 | 2.1° | 0.1° |
| O1 | C1 | C15 | C10 | 177.1° | 180.0° |
| O1 | C1 | N1 | H1 | 3.4° | 0.4° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 178.7° | 180.0° |
| C1 | N1 | C2 | N2 | 2.4° | 0.6° |
| N1 | C1 | C15 | C14 | 178.1° | 180.0° |
| N1 | C1 | C15 | C10 | 2.7° | 0.0° |
| N1 | C2 | C3 | N2 | 176.5° | 179.5° |
| N1 | C2 | C3 | C4 | 5.7° | 180.0° |
| N1 | C2 | N2 | C10 | 1.0° | 0.1° |
| C2 | N1 | C1 | C15 | 3.2° | 0.5° |
| N1 | C2 | C3 | C9 | 178.0° | 0.6° |
| C2 | C3 | C4 | C9 | 176.3° | 179.4° |
| C2 | C3 | C4 | C5 | 178.0° | 180.0° |
| C2 | C3 | C9 | C8 | 178.6° | 180.0° |
| C3 | C2 | N2 | C10 | 177.3° | 179.5° |
| C2 | C3 | C4 | H2 | 2.0° | 0.3° |
| C2 | C3 | C9 | H5 | 1.4° | 0.3° |
| C3 | C2 | N1 | H1 | 1.3° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C4 | C3 | C9 | C8 | 2.2° | 0.6° |
| C4 | C3 | C2 | N2 | 170.7° | 0.5° |
| C3 | C4 | C5 | H3 | 179.1° | 179.7° |
| C4 | C3 | C9 | H5 | 177.8° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 178.3° | 180.0° |
| C4 | C5 | C6 | C8 | 0.7° | 0.0° |
| C5 | C4 | C3 | C9 | 1.7° | 0.6° |
| C5 | C6 | C7 | C8 | 177.6° | 180.0° |
| C5 | C6 | C7 | F1 | 171.3° | 90.0° |
| C5 | C6 | C7 | F2 | 69.4° | 150.0° |
| C5 | C6 | C7 | F3 | 51.0° | 30.0° |
| C5 | C6 | C8 | C9 | 1.2° | 0.0° |
| C6 | C5 | C4 | H2 | 179.1° | 180.0° |
| C5 | C6 | C8 | H4 | 178.7° | 180.0° |
| C6 | C7 | F1 | F2 | 123.2° | 120.0° |
| C6 | C7 | F1 | F3 | 123.8° | 120.0° |
| C6 | C7 | F2 | F3 | 123.5° | 120.0° |
| C7 | C6 | C8 | C9 | 178.8° | 180.0° |
| C7 | C6 | C5 | H3 | 1.7° | 0.0° |
| C7 | C6 | C8 | H4 | 1.2° | 0.0° |
| F1 | C7 | F2 | F3 | 112.2° | 120.0° |
| F1 | C7 | C6 | C8 | 11.2° | 90.0° |
| F2 | C7 | C6 | C8 | 108.1° | 30.0° |
| F3 | C7 | C6 | C8 | 131.4° | 150.0° |
| C6 | C8 | C9 | H4 | 180.0° | 180.0° |
| C6 | C8 | C9 | C3 | 2.0° | 0.3° |
| C8 | C6 | C5 | H3 | 179.3° | 180.0° |
| C6 | C8 | C9 | H5 | 178.0° | 180.0° |
| C8 | C9 | C3 | H5 | 180.0° | 179.7° |
| C2 | N2 | C10 | C11 | 179.4° | 180.0° |
| N2 | C2 | C3 | C9 | 5.5° | 179.9° |
| C2 | N2 | C10 | C15 | 0.6° | 0.4° |
| N2 | C2 | N1 | H1 | 177.6° | 179.5° |
| N2 | C10 | C11 | C15 | 180.0° | 179.6° |
| N2 | C10 | C11 | N3 | 0.5° | 0.6° |
| N2 | C10 | C11 | C12 | 179.2° | 180.0° |
| N2 | C10 | C15 | C14 | 179.2° | 179.6° |
| N2 | C10 | C15 | C1 | 1.6° | 0.4° |
| C10 | C11 | N3 | C12 | 178.7° | 179.4° |
| C10 | C11 | N3 | O2 | 37.3° | 179.4° |
| C10 | C11 | N3 | O3 | 143.6° | 0.6° |
| C10 | C11 | C12 | C13 | 0.1° | 0.6° |
| C11 | C10 | C15 | C14 | 0.8° | 0.0° |
| C11 | C10 | C15 | C1 | 178.5° | 180.0° |
| C10 | C11 | C12 | H6 | 179.8° | 179.9° |
| C11 | N3 | O2 | O3 | 179.1° | 180.0° |
| N3 | C11 | C12 | C13 | 178.5° | 180.0° |
| N3 | C11 | C10 | C15 | 179.4° | 179.8° |
| N3 | C11 | C12 | H6 | 1.5° | 0.8° |
| O2 | N3 | C11 | C12 | 141.4° | 0.0° |
| O3 | N3 | C11 | C12 | 37.7° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 179.2° |
| C11 | C12 | C13 | C14 | 1.2° | 0.4° |
| C12 | C11 | C10 | C15 | 0.8° | 0.4° |
| C11 | C12 | C13 | H7 | 178.8° | 179.5° |
| C12 | C13 | C14 | H7 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.2° | 0.0° |
| C12 | C13 | C14 | H8 | 178.8° | 179.8° |
| C13 | C14 | C15 | H8 | 180.0° | 179.8° |
| C13 | C14 | C15 | C1 | 179.4° | 179.8° |
| C13 | C14 | C15 | C10 | 0.2° | 0.2° |
| C14 | C13 | C12 | H6 | 178.8° | 179.7° |
| C14 | C15 | C1 | C10 | 179.2° | 180.0° |
| C15 | C14 | C13 | H7 | 178.8° | 180.0° |
| C1 | C15 | C14 | H8 | 0.6° | 0.0° |
| C15 | C1 | N1 | H1 | 176.8° | 179.5° |
| C9 | C3 | C4 | H2 | 178.3° | 179.7° |
| C3 | C9 | C8 | H4 | 177.9° | 179.7° |
| C10 | C15 | C14 | H8 | 179.8° | 180.0° |
| H2 | C4 | C5 | H3 | 0.9° | 0.0° |
| H8 | C14 | C13 | H7 | 1.2° | 0.3° |
| H4 | C8 | C9 | H5 | 2.1° | 0.0° |
| H6 | C12 | C13 | H7 | 1.2° | 0.3° |
